CID 4404242

539808-86-1

Structural Information

Molecular Formula
C31H36N4O2S
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3C)C)C)COC4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C31H36N4O2S/c1-20-16-22(3)29(23(4)17-20)32-28(36)19-38-30-34-33-27(35(30)26-11-9-8-10-21(26)2)18-37-25-14-12-24(13-15-25)31(5,6)7/h8-17H,18-19H2,1-7H3,(H,32,36)
InChIKey
FOHMAFWCPHVVMH-UHFFFAOYSA-N
Compound name
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2559 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.26318 235.7
[M+Na]+ 551.24512 250.3
[M+NH4]+ 546.28972 241.0
[M+K]+ 567.21906 241.7
[M-H]- 527.24862 242.4
[M+Na-2H]- 549.23057 244.1
[M]+ 528.25535 240.3
[M]- 528.25645 240.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.